CONFLIST HA3        HA3BK HA30W HA3+W HA30H HA3+H 

NATOM    HA3BK      0
NATOM    HA30W      64
NATOM    HA3+W      64
NATOM    HA30H      63
NATOM    HA3+H      63

IATOM    HA30W FE   0
IATOM    HA30W  CHA 1
IATOM    HA30W  CHB 2
IATOM    HA30W  CHC 3
IATOM    HA30W  CHD 4
IATOM    HA30W  N A 5
IATOM    HA30W  C1A 6
IATOM    HA30W  C2A 7
IATOM    HA30W  C3A 8
IATOM    HA30W  C4A 9
IATOM    HA30W  CMA 10
IATOM    HA30W  OMA 11
IATOM    HA30W  N B 12
IATOM    HA30W  C1B 13
IATOM    HA30W  C2B 14
IATOM    HA30W  C3B 15
IATOM    HA30W  C4B 16
IATOM    HA30W  CMB 17
IATOM    HA30W  N C 18
IATOM    HA30W  C1C 19
IATOM    HA30W  C2C 20
IATOM    HA30W  C3C 21
IATOM    HA30W  C4C 22
IATOM    HA30W  CMC 23
IATOM    HA30W  CAC 24
IATOM    HA30W  CBC 25
IATOM    HA30W  N D 26
IATOM    HA30W  C1D 27
IATOM    HA30W  C2D 28
IATOM    HA30W  C3D 29
IATOM    HA30W  C4D 30
IATOM    HA30W  CMD 31
IATOM    HA30W  HHA 32
IATOM    HA30W  HHB 33
IATOM    HA30W  HHC 34
IATOM    HA30W  HHD 35
IATOM    HA30W  HMA 36
IATOM    HA30W 1HMB 37
IATOM    HA30W 2HMB 38
IATOM    HA30W 3HMB 39
IATOM    HA30W 1HMC 40
IATOM    HA30W 2HMC 41
IATOM    HA30W 3HMC 42
IATOM    HA30W  HAC 43
IATOM    HA30W 1HBC 44
IATOM    HA30W 2HBC 45
IATOM    HA30W 3HBC 46
IATOM    HA30W 1HMD 47
IATOM    HA30W 2HMD 48
IATOM    HA30W 3HMD 49
IATOM    HA30W  CB  50
IATOM    HA30W 1HB  51
IATOM    HA30W 2HB  52
IATOM    HA30W  CG  53
IATOM    HA30W  ND1 54
IATOM    HA30W  HD1 55
IATOM    HA30W  CE1 56
IATOM    HA30W  HE1 57
IATOM    HA30W  NE2 58
IATOM    HA30W  CD2 59
IATOM    HA30W  HD2 60
IATOM    HA30W  O   61
IATOM    HA30W 1H   62
IATOM    HA30W 2H   63
IATOM    HA3+W FE   0
IATOM    HA3+W  CHA 1
IATOM    HA3+W  CHB 2
IATOM    HA3+W  CHC 3
IATOM    HA3+W  CHD 4
IATOM    HA3+W  N A 5
IATOM    HA3+W  C1A 6
IATOM    HA3+W  C2A 7
IATOM    HA3+W  C3A 8
IATOM    HA3+W  C4A 9
IATOM    HA3+W  CMA 10
IATOM    HA3+W  OMA 11
IATOM    HA3+W  N B 12
IATOM    HA3+W  C1B 13
IATOM    HA3+W  C2B 14
IATOM    HA3+W  C3B 15
IATOM    HA3+W  C4B 16
IATOM    HA3+W  CMB 17
IATOM    HA3+W  N C 18
IATOM    HA3+W  C1C 19
IATOM    HA3+W  C2C 20
IATOM    HA3+W  C3C 21
IATOM    HA3+W  C4C 22
IATOM    HA3+W  CMC 23
IATOM    HA3+W  CAC 24
IATOM    HA3+W  CBC 25
IATOM    HA3+W  N D 26
IATOM    HA3+W  C1D 27
IATOM    HA3+W  C2D 28
IATOM    HA3+W  C3D 29
IATOM    HA3+W  C4D 30
IATOM    HA3+W  CMD 31
IATOM    HA3+W  HHA 32
IATOM    HA3+W  HHB 33
IATOM    HA3+W  HHC 34
IATOM    HA3+W  HHD 35
IATOM    HA3+W  HMA 36
IATOM    HA3+W 1HMB 37
IATOM    HA3+W 2HMB 38
IATOM    HA3+W 3HMB 39
IATOM    HA3+W 1HMC 40
IATOM    HA3+W 2HMC 41
IATOM    HA3+W 3HMC 42
IATOM    HA3+W  HAC 43
IATOM    HA3+W 1HBC 44
IATOM    HA3+W 2HBC 45
IATOM    HA3+W 3HBC 46
IATOM    HA3+W 1HMD 47
IATOM    HA3+W 2HMD 48
IATOM    HA3+W 3HMD 49
IATOM    HA3+W  CB  50
IATOM    HA3+W 1HB  51
IATOM    HA3+W 2HB  52
IATOM    HA3+W  CG  53
IATOM    HA3+W  ND1 54
IATOM    HA3+W  HD1 55
IATOM    HA3+W  CE1 56
IATOM    HA3+W  HE1 57
IATOM    HA3+W  NE2 58
IATOM    HA3+W  CD2 59
IATOM    HA3+W  HD2 60
IATOM    HA3+W  O   61
IATOM    HA3+W 1H   62
IATOM    HA3+W 2H   63
IATOM    HA30H FE   0
IATOM    HA30H  CHA 1
IATOM    HA30H  CHB 2
IATOM    HA30H  CHC 3
IATOM    HA30H  CHD 4
IATOM    HA30H  N A 5
IATOM    HA30H  C1A 6
IATOM    HA30H  C2A 7
IATOM    HA30H  C3A 8
IATOM    HA30H  C4A 9
IATOM    HA30H  CMA 10
IATOM    HA30H  OMA 11
IATOM    HA30H  N B 12
IATOM    HA30H  C1B 13
IATOM    HA30H  C2B 14
IATOM    HA30H  C3B 15
IATOM    HA30H  C4B 16
IATOM    HA30H  CMB 17
IATOM    HA30H  N C 18
IATOM    HA30H  C1C 19
IATOM    HA30H  C2C 20
IATOM    HA30H  C3C 21
IATOM    HA30H  C4C 22
IATOM    HA30H  CMC 23
IATOM    HA30H  CAC 24
IATOM    HA30H  CBC 25
IATOM    HA30H  N D 26
IATOM    HA30H  C1D 27
IATOM    HA30H  C2D 28
IATOM    HA30H  C3D 29
IATOM    HA30H  C4D 30
IATOM    HA30H  CMD 31
IATOM    HA30H  HHA 32
IATOM    HA30H  HHB 33
IATOM    HA30H  HHC 34
IATOM    HA30H  HHD 35
IATOM    HA30H  HMA 36
IATOM    HA30H 1HMB 37
IATOM    HA30H 2HMB 38
IATOM    HA30H 3HMB 39
IATOM    HA30H 1HMC 40
IATOM    HA30H 2HMC 41
IATOM    HA30H 3HMC 42
IATOM    HA30H  HAC 43
IATOM    HA30H 1HBC 44
IATOM    HA30H 2HBC 45
IATOM    HA30H 3HBC 46
IATOM    HA30H 1HMD 47
IATOM    HA30H 2HMD 48
IATOM    HA30H 3HMD 49
IATOM    HA30H  CB  50
IATOM    HA30H 1HB  51
IATOM    HA30H 2HB  52
IATOM    HA30H  CG  53
IATOM    HA30H  ND1 54
IATOM    HA30H  HD1 55
IATOM    HA30H  CE1 56
IATOM    HA30H  HE1 57
IATOM    HA30H  NE2 58
IATOM    HA30H  CD2 59
IATOM    HA30H  HD2 60
IATOM    HA30H  O   61
IATOM    HA30H  H   62
IATOM    HA3+H FE   0
IATOM    HA3+H  CHA 1
IATOM    HA3+H  CHB 2
IATOM    HA3+H  CHC 3
IATOM    HA3+H  CHD 4
IATOM    HA3+H  N A 5
IATOM    HA3+H  C1A 6
IATOM    HA3+H  C2A 7
IATOM    HA3+H  C3A 8
IATOM    HA3+H  C4A 9
IATOM    HA3+H  CMA 10
IATOM    HA3+H  OMA 11
IATOM    HA3+H  N B 12
IATOM    HA3+H  C1B 13
IATOM    HA3+H  C2B 14
IATOM    HA3+H  C3B 15
IATOM    HA3+H  C4B 16
IATOM    HA3+H  CMB 17
IATOM    HA3+H  N C 18
IATOM    HA3+H  C1C 19
IATOM    HA3+H  C2C 20
IATOM    HA3+H  C3C 21
IATOM    HA3+H  C4C 22
IATOM    HA3+H  CMC 23
IATOM    HA3+H  CAC 24
IATOM    HA3+H  CBC 25
IATOM    HA3+H  N D 26
IATOM    HA3+H  C1D 27
IATOM    HA3+H  C2D 28
IATOM    HA3+H  C3D 29
IATOM    HA3+H  C4D 30
IATOM    HA3+H  CMD 31
IATOM    HA3+H  HHA 32
IATOM    HA3+H  HHB 33
IATOM    HA3+H  HHC 34
IATOM    HA3+H  HHD 35
IATOM    HA3+H  HMA 36
IATOM    HA3+H 1HMB 37
IATOM    HA3+H 2HMB 38
IATOM    HA3+H 3HMB 39
IATOM    HA3+H 1HMC 40
IATOM    HA3+H 2HMC 41
IATOM    HA3+H 3HMC 42
IATOM    HA3+H  HAC 43
IATOM    HA3+H 1HBC 44
IATOM    HA3+H 2HBC 45
IATOM    HA3+H 3HBC 46
IATOM    HA3+H 1HMD 47
IATOM    HA3+H 2HMD 48
IATOM    HA3+H 3HMD 49
IATOM    HA3+H  CB  50
IATOM    HA3+H 1HB  51
IATOM    HA3+H 2HB  52
IATOM    HA3+H  CG  53
IATOM    HA3+H  ND1 54
IATOM    HA3+H  HD1 55
IATOM    HA3+H  CE1 56
IATOM    HA3+H  HE1 57
IATOM    HA3+H  NE2 58
IATOM    HA3+H  CD2 59
IATOM    HA3+H  HD2 60
IATOM    HA3+H  O   61
IATOM    HA3+H  H   62

ATOMNAME HA30W    0 FE  
ATOMNAME HA30W    1  CHA
ATOMNAME HA30W    2  CHB
ATOMNAME HA30W    3  CHC
ATOMNAME HA30W    4  CHD
ATOMNAME HA30W    5  N A
ATOMNAME HA30W    6  C1A
ATOMNAME HA30W    7  C2A
ATOMNAME HA30W    8  C3A
ATOMNAME HA30W    9  C4A
ATOMNAME HA30W   10  CMA
ATOMNAME HA30W   11  OMA
ATOMNAME HA30W   12  N B
ATOMNAME HA30W   13  C1B
ATOMNAME HA30W   14  C2B
ATOMNAME HA30W   15  C3B
ATOMNAME HA30W   16  C4B
ATOMNAME HA30W   17  CMB
ATOMNAME HA30W   18  N C
ATOMNAME HA30W   19  C1C
ATOMNAME HA30W   20  C2C
ATOMNAME HA30W   21  C3C
ATOMNAME HA30W   22  C4C
ATOMNAME HA30W   23  CMC
ATOMNAME HA30W   24  CAC
ATOMNAME HA30W   25  CBC
ATOMNAME HA30W   26  N D
ATOMNAME HA30W   27  C1D
ATOMNAME HA30W   28  C2D
ATOMNAME HA30W   29  C3D
ATOMNAME HA30W   30  C4D
ATOMNAME HA30W   31  CMD
ATOMNAME HA30W   32  HHA
ATOMNAME HA30W   33  HHB
ATOMNAME HA30W   34  HHC
ATOMNAME HA30W   35  HHD
ATOMNAME HA30W   36  HMA
ATOMNAME HA30W   37 1HMB
ATOMNAME HA30W   38 2HMB
ATOMNAME HA30W   39 3HMB
ATOMNAME HA30W   40 1HMC
ATOMNAME HA30W   41 2HMC
ATOMNAME HA30W   42 3HMC
ATOMNAME HA30W   43  HAC
ATOMNAME HA30W   44 1HBC
ATOMNAME HA30W   45 2HBC
ATOMNAME HA30W   46 3HBC
ATOMNAME HA30W   47 1HMD
ATOMNAME HA30W   48 2HMD
ATOMNAME HA30W   49 3HMD
ATOMNAME HA30W   50  CB 
ATOMNAME HA30W   51 1HB 
ATOMNAME HA30W   52 2HB 
ATOMNAME HA30W   53  CG 
ATOMNAME HA30W   54  ND1
ATOMNAME HA30W   55  HD1
ATOMNAME HA30W   56  CE1
ATOMNAME HA30W   57  HE1
ATOMNAME HA30W   58  NE2
ATOMNAME HA30W   59  CD2
ATOMNAME HA30W   60  HD2
ATOMNAME HA30W   61  O  
ATOMNAME HA30W   62 1H  
ATOMNAME HA30W   63 2H  
ATOMNAME HA3+W    0 FE  
ATOMNAME HA3+W    1  CHA
ATOMNAME HA3+W    2  CHB
ATOMNAME HA3+W    3  CHC
ATOMNAME HA3+W    4  CHD
ATOMNAME HA3+W    5  N A
ATOMNAME HA3+W    6  C1A
ATOMNAME HA3+W    7  C2A
ATOMNAME HA3+W    8  C3A
ATOMNAME HA3+W    9  C4A
ATOMNAME HA3+W   10  CMA
ATOMNAME HA3+W   11  OMA
ATOMNAME HA3+W   12  N B
ATOMNAME HA3+W   13  C1B
ATOMNAME HA3+W   14  C2B
ATOMNAME HA3+W   15  C3B
ATOMNAME HA3+W   16  C4B
ATOMNAME HA3+W   17  CMB
ATOMNAME HA3+W   18  N C
ATOMNAME HA3+W   19  C1C
ATOMNAME HA3+W   20  C2C
ATOMNAME HA3+W   21  C3C
ATOMNAME HA3+W   22  C4C
ATOMNAME HA3+W   23  CMC
ATOMNAME HA3+W   24  CAC
ATOMNAME HA3+W   25  CBC
ATOMNAME HA3+W   26  N D
ATOMNAME HA3+W   27  C1D
ATOMNAME HA3+W   28  C2D
ATOMNAME HA3+W   29  C3D
ATOMNAME HA3+W   30  C4D
ATOMNAME HA3+W   31  CMD
ATOMNAME HA3+W   32  HHA
ATOMNAME HA3+W   33  HHB
ATOMNAME HA3+W   34  HHC
ATOMNAME HA3+W   35  HHD
ATOMNAME HA3+W   36  HMA
ATOMNAME HA3+W   37 1HMB
ATOMNAME HA3+W   38 2HMB
ATOMNAME HA3+W   39 3HMB
ATOMNAME HA3+W   40 1HMC
ATOMNAME HA3+W   41 2HMC
ATOMNAME HA3+W   42 3HMC
ATOMNAME HA3+W   43  HAC
ATOMNAME HA3+W   44 1HBC
ATOMNAME HA3+W   45 2HBC
ATOMNAME HA3+W   46 3HBC
ATOMNAME HA3+W   47 1HMD
ATOMNAME HA3+W   48 2HMD
ATOMNAME HA3+W   49 3HMD
ATOMNAME HA3+W   50  CB 
ATOMNAME HA3+W   51 1HB 
ATOMNAME HA3+W   52 2HB 
ATOMNAME HA3+W   53  CG 
ATOMNAME HA3+W   54  ND1
ATOMNAME HA3+W   55  HD1
ATOMNAME HA3+W   56  CE1
ATOMNAME HA3+W   57  HE1
ATOMNAME HA3+W   58  NE2
ATOMNAME HA3+W   59  CD2
ATOMNAME HA3+W   60  HD2
ATOMNAME HA3+W   61  O  
ATOMNAME HA3+W   62 1H  
ATOMNAME HA3+W   63 2H  
ATOMNAME HA30H    0 FE  
ATOMNAME HA30H    1  CHA
ATOMNAME HA30H    2  CHB
ATOMNAME HA30H    3  CHC
ATOMNAME HA30H    4  CHD
ATOMNAME HA30H    5  N A
ATOMNAME HA30H    6  C1A
ATOMNAME HA30H    7  C2A
ATOMNAME HA30H    8  C3A
ATOMNAME HA30H    9  C4A
ATOMNAME HA30H   10  CMA
ATOMNAME HA30H   11  OMA
ATOMNAME HA30H   12  N B
ATOMNAME HA30H   13  C1B
ATOMNAME HA30H   14  C2B
ATOMNAME HA30H   15  C3B
ATOMNAME HA30H   16  C4B
ATOMNAME HA30H   17  CMB
ATOMNAME HA30H   18  N C
ATOMNAME HA30H   19  C1C
ATOMNAME HA30H   20  C2C
ATOMNAME HA30H   21  C3C
ATOMNAME HA30H   22  C4C
ATOMNAME HA30H   23  CMC
ATOMNAME HA30H   24  CAC
ATOMNAME HA30H   25  CBC
ATOMNAME HA30H   26  N D
ATOMNAME HA30H   27  C1D
ATOMNAME HA30H   28  C2D
ATOMNAME HA30H   29  C3D
ATOMNAME HA30H   30  C4D
ATOMNAME HA30H   31  CMD
ATOMNAME HA30H   32  HHA
ATOMNAME HA30H   33  HHB
ATOMNAME HA30H   34  HHC
ATOMNAME HA30H   35  HHD
ATOMNAME HA30H   36  HMA
ATOMNAME HA30H   37 1HMB
ATOMNAME HA30H   38 2HMB
ATOMNAME HA30H   39 3HMB
ATOMNAME HA30H   40 1HMC
ATOMNAME HA30H   41 2HMC
ATOMNAME HA30H   42 3HMC
ATOMNAME HA30H   43  HAC
ATOMNAME HA30H   44 1HBC
ATOMNAME HA30H   45 2HBC
ATOMNAME HA30H   46 3HBC
ATOMNAME HA30H   47 1HMD
ATOMNAME HA30H   48 2HMD
ATOMNAME HA30H   49 3HMD
ATOMNAME HA30H   50  CB 
ATOMNAME HA30H   51 1HB 
ATOMNAME HA30H   52 2HB 
ATOMNAME HA30H   53  CG 
ATOMNAME HA30H   54  ND1
ATOMNAME HA30H   55  HD1
ATOMNAME HA30H   56  CE1
ATOMNAME HA30H   57  HE1
ATOMNAME HA30H   58  NE2
ATOMNAME HA30H   59  CD2
ATOMNAME HA30H   60  HD2
ATOMNAME HA30H   61  O  
ATOMNAME HA30H   62  H  
ATOMNAME HA3+H    0 FE  
ATOMNAME HA3+H    1  CHA
ATOMNAME HA3+H    2  CHB
ATOMNAME HA3+H    3  CHC
ATOMNAME HA3+H    4  CHD
ATOMNAME HA3+H    5  N A
ATOMNAME HA3+H    6  C1A
ATOMNAME HA3+H    7  C2A
ATOMNAME HA3+H    8  C3A
ATOMNAME HA3+H    9  C4A
ATOMNAME HA3+H   10  CMA
ATOMNAME HA3+H   11  OMA
ATOMNAME HA3+H   12  N B
ATOMNAME HA3+H   13  C1B
ATOMNAME HA3+H   14  C2B
ATOMNAME HA3+H   15  C3B
ATOMNAME HA3+H   16  C4B
ATOMNAME HA3+H   17  CMB
ATOMNAME HA3+H   18  N C
ATOMNAME HA3+H   19  C1C
ATOMNAME HA3+H   20  C2C
ATOMNAME HA3+H   21  C3C
ATOMNAME HA3+H   22  C4C
ATOMNAME HA3+H   23  CMC
ATOMNAME HA3+H   24  CAC
ATOMNAME HA3+H   25  CBC
ATOMNAME HA3+H   26  N D
ATOMNAME HA3+H   27  C1D
ATOMNAME HA3+H   28  C2D
ATOMNAME HA3+H   29  C3D
ATOMNAME HA3+H   30  C4D
ATOMNAME HA3+H   31  CMD
ATOMNAME HA3+H   32  HHA
ATOMNAME HA3+H   33  HHB
ATOMNAME HA3+H   34  HHC
ATOMNAME HA3+H   35  HHD
ATOMNAME HA3+H   36  HMA
ATOMNAME HA3+H   37 1HMB
ATOMNAME HA3+H   38 2HMB
ATOMNAME HA3+H   39 3HMB
ATOMNAME HA3+H   40 1HMC
ATOMNAME HA3+H   41 2HMC
ATOMNAME HA3+H   42 3HMC
ATOMNAME HA3+H   43  HAC
ATOMNAME HA3+H   44 1HBC
ATOMNAME HA3+H   45 2HBC
ATOMNAME HA3+H   46 3HBC
ATOMNAME HA3+H   47 1HMD
ATOMNAME HA3+H   48 2HMD
ATOMNAME HA3+H   49 3HMD
ATOMNAME HA3+H   50  CB 
ATOMNAME HA3+H   51 1HB 
ATOMNAME HA3+H   52 2HB 
ATOMNAME HA3+H   53  CG 
ATOMNAME HA3+H   54  ND1
ATOMNAME HA3+H   55  HD1
ATOMNAME HA3+H   56  CE1
ATOMNAME HA3+H   57  HE1
ATOMNAME HA3+H   58  NE2
ATOMNAME HA3+H   59  CD2
ATOMNAME HA3+H   60  HD2
ATOMNAME HA3+H   61  O  
ATOMNAME HA3+H   62  H  
















#This is and old heme a parameter with no ligand
#1.Basic Conformer Information: name, pka, em, rxn.

#23456789A123456789B123456789C
PROTON   HA30W      0
PKA      HA30W      0.0
ELECTRON HA30W      0 
EM       HA30W      0.0
RXN      HA30W      -5.7

PROTON   HA3+W      0  
PKA      HA3+W      0.0
ELECTRON HA3+W      -1
EM       HA3+W      -40. 
RXN      HA3+W      -14.3

PROTON   HA30H      -1
PKA      HA30H      10.9 
ELECTRON HA30H      0
EM       HA30H      0.0
RXN      HA30H      -21.6

PROTON   HA3+H      -1
PKA      HA3+H      10.9 # The pKa reference to Ha3+W state is 9.6 (ref 1,2), 10.9 here combined with the difference in solution Em results in the value 9.6
ELECTRON HA3+H      -1
EM       HA3+H      -120.
RXN      HA3+H      -7.3 

# References for pKa and Em
#1.	Munro, O. Q., and Marques, H. M. (1996) Inorg. Chem. 35, 3752-3767.
#2.	Vashi, P. R., and Marques, H. M. (2004) J. Inorg. Biochem. 98, 1471-1482.
#3.	Marques, H. M., Cukrowski, I., and Vashi, P. R. (2000) J.Chem.Soc.,Dalton Trans. 2000, 1335-1342.
#4.	Santucci, R., Reinhard, H., and Brunori, M. (1988) J. Am. Chem. Soc. 110, 8536-8357.

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G


#3.Atom Parameters: Partial Charges and Radii
# Radii(vdw) were collected from http://www.webelements.com/
RADIUS   HA3   FE   1.95
RADIUS   HA3    CHA 1.70
RADIUS   HA3    CHB 1.70
RADIUS   HA3    CHC 1.70
RADIUS   HA3    CHD 1.70
RADIUS   HA3    N A 1.55
RADIUS   HA3    C1A 1.70
RADIUS   HA3    C2A 1.70
RADIUS   HA3    C3A 1.70
RADIUS   HA3    C4A 1.70
RADIUS   HA3    CMA 1.70
RADIUS   HA3    OMA 1.52
RADIUS   HA3    N B 1.55
RADIUS   HA3    C1B 1.70
RADIUS   HA3    C2B 1.70
RADIUS   HA3    C3B 1.70
RADIUS   HA3    C4B 1.70
RADIUS   HA3    CMB 1.70
RADIUS   HA3    N C 1.55
RADIUS   HA3    C1C 1.70
RADIUS   HA3    C2C 1.70
RADIUS   HA3    C3C 1.70
RADIUS   HA3    C4C 1.70
RADIUS   HA3    CMC 1.70
RADIUS   HA3    CAC 1.70
RADIUS   HA3    CBC 1.70
RADIUS   HA3    N D 1.55
RADIUS   HA3    C1D 1.70
RADIUS   HA3    C2D 1.70
RADIUS   HA3    C3D 1.70
RADIUS   HA3    C4D 1.70
RADIUS   HA3    CMD 1.70
RADIUS   HA3    HHA 1.20
RADIUS   HA3    HHB 1.20
RADIUS   HA3    HHC 1.20
RADIUS   HA3    HHD 1.20
RADIUS   HA3    HMA 1.20
RADIUS   HA3   1HMB 1.20
RADIUS   HA3   2HMB 1.20
RADIUS   HA3   3HMB 1.20
RADIUS   HA3   1HMC 1.20
RADIUS   HA3   2HMC 1.20
RADIUS   HA3   3HMC 1.20
RADIUS   HA3    HAC 1.20
RADIUS   HA3   1HBC 1.20
RADIUS   HA3   2HBC 1.20
RADIUS   HA3   3HBC 1.20
RADIUS   HA3   1HMD 1.20
RADIUS   HA3   2HMD 1.20
RADIUS   HA3   3HMD 1.20
RADIUS   HA3    CB  2.00
RADIUS   HA3   1HB  0.00
RADIUS   HA3   2HB  0.00
RADIUS   HA3    CG  1.70
RADIUS   HA3    ND1 1.50
RADIUS   HA3    HD1 1.00
RADIUS   HA3    CE1 1.70
RADIUS   HA3    HE1 1.00
RADIUS   HA3    NE2 1.50
RADIUS   HA3    HE2 1.00
RADIUS   HA3    CD2 1.70
RADIUS   HA3    HD2 1.00
RADIUS   HA3    O   1.60
RADIUS   HA3    H   1.00
RADIUS   HA3   1H   1.00
RADIUS   HA3   2H   1.00

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn 
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HA30W FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O   
CONNECT  HA30W  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HA30W  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HA30W  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HA30W  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HA30W  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HA30W  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HA30W  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HA30W  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HA30W  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HA30W  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HA30W  OMA sp2       0     CMA
CONNECT  HA30W  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HA30W  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HA30W  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HA30W  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HA30W  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HA30W  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HA30W  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HA30W  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HA30W  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HA30W  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HA30W  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HA30W  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HA30W  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HA30W  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HA30W  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HA30W  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HA30W  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HA30W  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HA30W  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HA30W  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HA30W  HHA s         0     CHA
CONNECT  HA30W  HHB s         0     CHB
CONNECT  HA30W  HHC s         0     CHC
CONNECT  HA30W  HHD s         0     CHD
CONNECT  HA30W  HMA s         0     CMA
CONNECT  HA30W 1HMB s         0     CMB
CONNECT  HA30W 2HMB s         0     CMB
CONNECT  HA30W 3HMB s         0     CMB
CONNECT  HA30W 1HMC s         0     CMC
CONNECT  HA30W 2HMC s         0     CMC
CONNECT  HA30W 3HMC s         0     CMC
CONNECT  HA30W  HAC s         0     CAC
CONNECT  HA30W 1HBC s         0     CBC
CONNECT  HA30W 2HBC s         0     CBC
CONNECT  HA30W 3HBC s         0     CBC
CONNECT  HA30W 1HMD s         0     CMD
CONNECT  HA30W 2HMD s         0     CMD
CONNECT  HA30W 3HMD s         0     CMD
CONNECT  HA30W  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB
CONNECT  HA30W 1HB  s         0     CB
CONNECT  HA30W 2HB  s         0     CB
CONNECT  HA30W  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HA30W  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HA30W  HD1 s         0     ND1
CONNECT  HA30W  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HA30W  HE1 s         0     CE1
CONNECT  HA30W  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HA30W  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HA30W  HD2 s         0     CD2
CONNECT  HA30W  O   sp3       0    FE   0    1H   0    2H
CONNECT  HA30W 1H   s         0     O   
CONNECT  HA30W 2H   s         0     O

CONNECT  HA3+W FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O
CONNECT  HA3+W  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HA3+W  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HA3+W  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HA3+W  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HA3+W  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HA3+W  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HA3+W  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HA3+W  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HA3+W  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HA3+W  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HA3+W  OMA sp2       0     CMA
CONNECT  HA3+W  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HA3+W  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HA3+W  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HA3+W  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HA3+W  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HA3+W  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HA3+W  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HA3+W  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HA3+W  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HA3+W  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HA3+W  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HA3+W  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HA3+W  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HA3+W  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HA3+W  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HA3+W  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HA3+W  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HA3+W  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HA3+W  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HA3+W  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HA3+W  HHA s         0     CHA
CONNECT  HA3+W  HHB s         0     CHB
CONNECT  HA3+W  HHC s         0     CHC
CONNECT  HA3+W  HHD s         0     CHD
CONNECT  HA3+W  HMA s         0     CMA
CONNECT  HA3+W 1HMB s         0     CMB
CONNECT  HA3+W 2HMB s         0     CMB
CONNECT  HA3+W 3HMB s         0     CMB
CONNECT  HA3+W 1HMC s         0     CMC
CONNECT  HA3+W 2HMC s         0     CMC
CONNECT  HA3+W 3HMC s         0     CMC
CONNECT  HA3+W  HAC s         0     CAC
CONNECT  HA3+W 1HBC s         0     CBC
CONNECT  HA3+W 2HBC s         0     CBC
CONNECT  HA3+W 3HBC s         0     CBC
CONNECT  HA3+W 1HMD s         0     CMD
CONNECT  HA3+W 2HMD s         0     CMD
CONNECT  HA3+W 3HMD s         0     CMD
CONNECT  HA3+W  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB
CONNECT  HA3+W 1HB  s         0     CB
CONNECT  HA3+W 2HB  s         0     CB
CONNECT  HA3+W  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HA3+W  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HA3+W  HD1 s         0     ND1
CONNECT  HA3+W  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HA3+W  HE1 s         0     CE1
CONNECT  HA3+W  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HA3+W  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HA3+W  HD2 s         0     CD2
CONNECT  HA3+W  O   sp3       0    FE   0    1H   0    2H
CONNECT  HA3+W 1H   s         0     O
CONNECT  HA3+W 2H   s         0     O

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn 
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HA30H FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O   
CONNECT  HA30H  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HA30H  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HA30H  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HA30H  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HA30H  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HA30H  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HA30H  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HA30H  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HA30H  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HA30H  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HA30H  OMA sp2       0     CMA
CONNECT  HA30H  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HA30H  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HA30H  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HA30H  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HA30H  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HA30H  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HA30H  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HA30H  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HA30H  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HA30H  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HA30H  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HA30H  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HA30H  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HA30H  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HA30H  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HA30H  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HA30H  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HA30H  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HA30H  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HA30H  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HA30H  HHA s         0     CHA
CONNECT  HA30H  HHB s         0     CHB
CONNECT  HA30H  HHC s         0     CHC
CONNECT  HA30H  HHD s         0     CHD
CONNECT  HA30H  HMA s         0     CMA
CONNECT  HA30H 1HMB s         0     CMB
CONNECT  HA30H 2HMB s         0     CMB
CONNECT  HA30H 3HMB s         0     CMB
CONNECT  HA30H 1HMC s         0     CMC
CONNECT  HA30H 2HMC s         0     CMC
CONNECT  HA30H 3HMC s         0     CMC
CONNECT  HA30H  HAC s         0     CAC
CONNECT  HA30H 1HBC s         0     CBC
CONNECT  HA30H 2HBC s         0     CBC
CONNECT  HA30H 3HBC s         0     CBC
CONNECT  HA30H 1HMD s         0     CMD
CONNECT  HA30H 2HMD s         0     CMD
CONNECT  HA30H 3HMD s         0     CMD
CONNECT  HA30H  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB
CONNECT  HA30H 1HB  s         0     CB
CONNECT  HA30H 2HB  s         0     CB
CONNECT  HA30H  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HA30H  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HA30H  HD1 s         0     ND1
CONNECT  HA30H  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HA30H  HE1 s         0     CE1
CONNECT  HA30H  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HA30H  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HA30H  HD2 s         0     CD2
CONNECT  HA30H  O   sp3       0    FE   0     H 
CONNECT  HA30H  H   s         0     O   

CONNECT  HA3+H FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O 
CONNECT  HA3+H  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HA3+H  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HA3+H  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HA3+H  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HA3+H  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HA3+H  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HA3+H  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HA3+H  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HA3+H  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HA3+H  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HA3+H  OMA sp2       0     CMA
CONNECT  HA3+H  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HA3+H  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HA3+H  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HA3+H  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HA3+H  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HA3+H  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HA3+H  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HA3+H  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HA3+H  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HA3+H  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HA3+H  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HA3+H  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HA3+H  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HA3+H  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HA3+H  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HA3+H  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HA3+H  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HA3+H  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HA3+H  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HA3+H  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HA3+H  HHA s         0     CHA
CONNECT  HA3+H  HHB s         0     CHB
CONNECT  HA3+H  HHC s         0     CHC
CONNECT  HA3+H  HHD s         0     CHD
CONNECT  HA3+H  HMA s         0     CMA
CONNECT  HA3+H 1HMB s         0     CMB
CONNECT  HA3+H 2HMB s         0     CMB
CONNECT  HA3+H 3HMB s         0     CMB
CONNECT  HA3+H 1HMC s         0     CMC
CONNECT  HA3+H 2HMC s         0     CMC
CONNECT  HA3+H 3HMC s         0     CMC
CONNECT  HA3+H  HAC s         0     CAC
CONNECT  HA3+H 1HBC s         0     CBC
CONNECT  HA3+H 2HBC s         0     CBC
CONNECT  HA3+H 3HBC s         0     CBC
CONNECT  HA3+H 1HMD s         0     CMD
CONNECT  HA3+H 2HMD s         0     CMD
CONNECT  HA3+H 3HMD s         0     CMD
CONNECT  HA3+H  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB  
CONNECT  HA3+H 1HB  s         0     CB  
CONNECT  HA3+H 2HB  s         0     CB
CONNECT  HA3+H  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HA3+H  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HA3+H  HD1 s         0     ND1
CONNECT  HA3+H  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HA3+H  HE1 s         0     CE1
CONNECT  HA3+H  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HA3+H  CD2 sp2       0     NE2 0     CG  0     HD2    
CONNECT  HA3+H  HD2 s         0     CD2
CONNECT  HA3+H  O   sp3       0    FE   0     H
CONNECT  HA3+H  H   s         0     O 

CHARGE   HA30W FE     2.00
CHARGE   HA30W  N A  -0.50
CHARGE   HA30W  N B  -0.50
CHARGE   HA30W  N C  -0.50
CHARGE   HA30W  N D  -0.50
CHARGE   HA30W  CMA   0.30
CHARGE   HA30W  OMA  -0.30
CHARGE   HA30W  O    -0.80
CHARGE   HA30W 1H     0.40
CHARGE   HA30W 2H     0.40
CHARGE   HA30W  CB    0.125
CHARGE   HA30W  CG    0.155
CHARGE   HA30W  NE2  -0.560
CHARGE   HA30W  CE1   0.155
CHARGE   HA30W  HE1   0.125
CHARGE   HA30W  ND1  -0.400
CHARGE   HA30W  HD1   0.400
CHARGE   HA30W  CD2  -0.125
CHARGE   HA30W  HD2   0.125

CHARGE   HA3+W FE     3.00
CHARGE   HA3+W  N A  -0.50
CHARGE   HA3+W  N B  -0.50
CHARGE   HA3+W  N C  -0.50
CHARGE   HA3+W  N D  -0.50
CHARGE   HA3+W  CMA   0.30
CHARGE   HA3+W  OMA  -0.30
CHARGE   HA3+W  O    -0.80
CHARGE   HA3+W 1H     0.40
CHARGE   HA3+W 2H     0.40
CHARGE   HA3+W  CB    0.125
CHARGE   HA3+W  CG    0.155
CHARGE   HA3+W  NE2  -0.560
CHARGE   HA3+W  CE1   0.155
CHARGE   HA3+W  HE1   0.125
CHARGE   HA3+W  ND1  -0.400
CHARGE   HA3+W  HD1   0.400
CHARGE   HA3+W  CD2  -0.125
CHARGE   HA3+W  HD2   0.125

CHARGE   HA30H FE     2.00
CHARGE   HA30H  N A  -0.50
CHARGE   HA30H  N B  -0.50
CHARGE   HA30H  N C  -0.50
CHARGE   HA30H  N D  -0.50
CHARGE   HA30H  CMA   0.30
CHARGE   HA30H  OMA  -0.30
CHARGE   HA30H  O    -1.20
CHARGE   HA30H  H     0.20
CHARGE   HA30H  CB    0.125
CHARGE   HA30H  CG    0.155
CHARGE   HA30H  NE2  -0.560
CHARGE   HA30H  CE1   0.155
CHARGE   HA30H  HE1   0.125
CHARGE   HA30H  ND1  -0.400
CHARGE   HA30H  HD1   0.400
CHARGE   HA30H  CD2  -0.125
CHARGE   HA30H  HD2   0.125

CHARGE   HA3+H FE     3.00
CHARGE   HA3+H  N A  -0.50
CHARGE   HA3+H  N B  -0.50
CHARGE   HA3+H  N C  -0.50
CHARGE   HA3+H  N D  -0.50
CHARGE   HA3+H  CMA   0.30
CHARGE   HA3+H  OMA  -0.30
CHARGE   HA3+H  O    -1.20
CHARGE   HA3+H  H     0.20
CHARGE   HA3+H  CB    0.125
CHARGE   HA3+H  CG    0.155
CHARGE   HA3+H  NE2  -0.560
CHARGE   HA3+H  CE1   0.155
CHARGE   HA3+H  HE1   0.125
CHARGE   HA3+H  ND1  -0.400
CHARGE   HA3+H  HD1   0.400
CHARGE   HA3+H  CD2  -0.125
CHARGE   HA3+H  HD2   0.125

TORSION  HA3    H    O   FE    N A  f      0.000        12      0.00
TORSION  HA3   1H    O   FE    N A  f      0.000        12      0.00
